(Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine

C12H16ClN3O — CID 176871395

IUPAC(Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine
SMILESCOc1cc(Cl)ncc1C(=C/N)/C=N/C(C)C
InChIInChI=1S/C12H16ClN3O/c1-8(2)15-6-9(5-14)10-7-16-12(13)4-11(10)17-3/h4-8H,14H2,1-3H3/b9-5+,15-6+
InChIKeyXHNNBGKBRAOKFT-OPZUBFFUSA-N
MW253.73 g/mol
LogP2.52
Rot. Bonds4

About (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine

(Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine (PubChem CID 176871395) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine
PubChem CID176871395
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine
SMILESCOc1cc(Cl)ncc1C(=C/N)/C=N/C(C)C
InChIInChI=1S/C12H16ClN3O/c1-8(2)15-6-9(5-14)10-7-16-12(13)4-11(10)17-3/h4-8H,14H2,1-3H3/b9-5+,15-6+
InChIKeyXHNNBGKBRAOKFT-OPZUBFFUSA-N
XLogP2.52
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-methoxypyridine-3-carboxamide
CID 56773831
2-chloro-5-(1-ethoxyethenyl)-4-methoxypyridine
CID 145142821
1-(6-chloro-4-methoxy-3-pyridinyl)-2-hydroxyethanone
CID 130729609
ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815
6-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 172609966
4-tert-butyl-2-chloro-5-methoxypyridine
CID 177108888
6-chloro-4-(2-methylpropanoyl)pyridine-3-carboxylic acid
CID 156538639
9-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 154599847
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxylic acid
CID 163391109
(Z,3E)-2-(6-chloro-2-methoxy-3-pyridinyl)-3-iodophosphanyliminoprop-1-en-1-amine
CID 156844930
2,4-dichloro-5-[(Z)-1-ethoxybut-1-enyl]pyridine
CID 144735710
1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one
CID 176871427

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine (CID 176871395) is (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine is COc1cc(Cl)ncc1C(=C/N)/C=N/C(C)C.
What is the InChIKey of (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine?
The InChIKey is XHNNBGKBRAOKFT-OPZUBFFUSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-8(2)15-6-9(5-14)10-7-16-12(13)4-11(10)17-3/h4-8H,14H2,1-3H3/b9-5+,15-6+.
What are the key properties of (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine?
(Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine has a molecular weight of 253.73 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(6-chloro-4-methoxy-3-pyridinyl)-3-propan-2-yliminoprop-1-en-1-amine is sourced from PubChem (CID 176871395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).